2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid

C14H12O4S — CID 174816975

IUPAC2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid
SMILESO=C(S(=O)O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O4S/c15-13(19(17)18)14(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H,(H,17,18)
InChIKeyXNIDBKMHQGGXRX-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.67
Rot. Bonds3

About 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid

2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid (PubChem CID 174816975) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid.

Molecular Properties

Compound Name2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid
PubChem CID174816975
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid
SMILESO=C(S(=O)O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O4S/c15-13(19(17)18)14(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H,(H,17,18)
InChIKeyXNIDBKMHQGGXRX-UHFFFAOYSA-N
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 161419410
CID 161419410
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
1-methylsulfinyl-2-phenylpropan-2-ol
CID 15013398
(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
CID 3026595
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
chloro 2-hydroxy-2,2-diphenylacetate
CID 67237911
(2S,3S)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336800
benzoic acid;sulfurous acid
CID 67918797
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
2-(2-hydroxy-2,2-diphenylacetyl)benzoic acid
CID 174743902
3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
CID 57038280

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid?
The IUPAC name of 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid (CID 174816975) is 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid.
What is the SMILES notation for 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid?
The canonical SMILES for 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid is O=C(S(=O)O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid?
The InChIKey is XNIDBKMHQGGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-13(19(17)18)14(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H,(H,17,18).
What are the key properties of 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid?
2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid has a molecular weight of 276.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid is sourced from PubChem (CID 174816975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).